MMsINC Database Search


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MMsINC code: MMs00078050

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

o1cccc1CNC(=O)C(Oc1ccc(OC)cc1)C

InChI:

InChI=1/C15H17NO4/c1-11(15(17)16-10-14-4-3-9-19-14)20-13-7-5-12(18-2)6-8-13/h3-9,11H,10H2,1-2H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9715 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -3.50489	SlogP: 2.6383	Reactive groups: 0

Topological Properties
Globularity: 0.0473322	Sterimol/B1: 2.10172	Sterimol/B2: 3.91523	Sterimol/B3: 4.08081
Sterimol/B4: 5.19114	Sterimol/L: 18.4196

Surface and Volume Properties
Accessible surface: 541.857	Positive charged surface: 335.271	Negative charged surface: 206.587	Volume: 266.875
Hydrophobic surface: 442.836	Hydrophilic surface: 99.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.